REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g1m_1_A DATA FIRST_RESID 22 DATA SEQUENCE GDDRELAILA TAENLLEDRP LADISVDDLA KGAGISRPTF YFYFPSKEAV DATA SEQUENCE LLTLLDRVVN QADMALQTLA ENPADTDREN MWRTGINVFF ETFGSHKAVT DATA SEQUENCE RAGQAARATS VEVAELWSTF MQKWIAYTAA VIDAERDRGA APRTLPAHEL DATA SEQUENCE ATALNLMNER TLFASFAGEQ PSVPEARVLD TLVHIWVTSI YGEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 22 G C 0.000 174.946 174.900 0.076 0.000 0.946 22 G CA 0.000 45.253 45.100 0.256 0.000 0.502 23 D N 1.227 121.657 120.400 0.049 0.000 2.097 23 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 23 D C 2.101 178.374 176.300 -0.046 0.000 0.984 23 D CA 2.005 56.007 54.000 0.002 0.000 0.826 23 D CB -0.122 40.689 40.800 0.019 0.000 0.973 23 D HN 0.309 nan 8.370 nan 0.000 0.460 24 D N -0.045 120.332 120.400 -0.037 0.000 2.144 24 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 24 D C 2.018 178.261 176.300 -0.095 0.000 0.984 24 D CA 1.117 55.089 54.000 -0.047 0.000 0.834 24 D CB -0.535 40.252 40.800 -0.023 0.000 0.955 24 D HN 0.163 nan 8.370 nan 0.000 0.465 25 R N -0.012 120.387 120.500 -0.168 0.000 2.075 25 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 25 R C 2.460 178.507 176.300 -0.423 0.000 1.126 25 R CA 1.391 57.313 56.100 -0.297 0.000 0.963 25 R CB -0.245 29.823 30.300 -0.388 0.000 0.858 25 R HN 0.385 nan 8.270 nan 0.000 0.435 26 E N 0.787 120.674 120.200 -0.522 0.000 2.077 26 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 26 E C 1.977 178.561 176.600 -0.027 0.000 0.989 26 E CA 0.962 57.199 56.400 -0.271 0.000 0.800 26 E CB 0.029 29.624 29.700 -0.176 0.000 0.746 26 E HN 0.263 nan 8.360 nan 0.000 0.452 27 L N 0.326 121.522 121.223 -0.044 0.000 2.083 27 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 27 L C 2.617 179.482 176.870 -0.008 0.000 1.083 27 L CA 1.087 55.924 54.840 -0.005 0.000 0.752 27 L CB -0.388 41.665 42.059 -0.010 0.000 0.899 27 L HN 0.201 nan 8.230 nan 0.000 0.433 28 A N 0.082 122.885 122.820 -0.028 0.000 1.930 28 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 28 A C 2.197 179.782 177.584 0.002 0.000 1.175 28 A CA 1.353 53.381 52.037 -0.016 0.000 0.627 28 A CB -0.574 18.412 19.000 -0.023 0.000 0.815 28 A HN 0.358 nan 8.150 nan 0.000 0.443 29 I N -0.471 120.110 120.570 0.017 0.000 2.202 29 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 29 I C 2.393 178.507 176.117 -0.005 0.000 1.091 29 I CA 1.114 62.449 61.300 0.059 0.000 1.368 29 I CB -0.350 37.743 38.000 0.156 0.000 1.058 29 I HN 0.286 nan 8.210 nan 0.000 0.410 30 L N 0.514 121.733 121.223 -0.006 0.000 2.017 30 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 30 L C 2.872 179.726 176.870 -0.026 0.000 1.073 30 L CA 1.470 56.286 54.840 -0.039 0.000 0.745 30 L CB -0.766 41.299 42.059 0.010 0.000 0.894 30 L HN 0.246 nan 8.230 nan 0.000 0.432 31 A N -0.440 122.375 122.820 -0.009 0.000 1.908 31 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 31 A C 2.363 179.938 177.584 -0.014 0.000 1.181 31 A CA 2.414 54.447 52.037 -0.006 0.000 0.627 31 A CB -0.975 18.024 19.000 -0.002 0.000 0.818 31 A HN 0.416 nan 8.150 nan 0.000 0.445 32 T N 0.339 114.884 114.554 -0.016 0.000 2.708 32 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 32 T C 2.235 176.914 174.700 -0.035 0.000 1.037 32 T CA 1.649 63.736 62.100 -0.022 0.000 1.146 32 T CB -0.498 68.361 68.868 -0.015 0.000 0.865 32 T HN 0.612 nan 8.240 nan 0.000 0.435 33 A N 1.385 124.177 122.820 -0.045 0.000 1.877 33 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 33 A C 2.213 179.766 177.584 -0.051 0.000 1.186 33 A CA 2.073 54.072 52.037 -0.062 0.000 0.620 33 A CB -0.713 18.230 19.000 -0.095 0.000 0.822 33 A HN 0.622 nan 8.150 nan 0.000 0.443 34 E N -0.144 120.033 120.200 -0.038 0.000 2.077 34 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 34 E C 1.819 178.404 176.600 -0.024 0.000 0.989 34 E CA 1.432 57.819 56.400 -0.021 0.000 0.800 34 E CB -0.137 29.568 29.700 0.010 0.000 0.746 34 E HN 0.561 nan 8.360 nan 0.000 0.452 35 N N 0.452 119.137 118.700 -0.025 0.000 2.084 35 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 35 N C 1.938 177.428 175.510 -0.034 0.000 1.030 35 N CA 1.140 54.173 53.050 -0.028 0.000 0.849 35 N CB -0.291 38.181 38.487 -0.025 0.000 1.012 35 N HN 0.252 nan 8.380 nan 0.000 0.423 36 L N 0.454 121.655 121.223 -0.037 0.000 2.141 36 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 36 L C 2.114 178.959 176.870 -0.042 0.000 1.094 36 L CA 0.452 55.267 54.840 -0.041 0.000 0.763 36 L CB -0.360 41.670 42.059 -0.047 0.000 0.908 36 L HN 0.117 nan 8.230 nan 0.000 0.437 37 L N -0.292 120.904 121.223 -0.045 0.000 2.191 37 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 37 L C 2.641 179.485 176.870 -0.044 0.000 1.103 37 L CA 0.796 55.608 54.840 -0.047 0.000 0.769 37 L CB -0.456 41.572 42.059 -0.052 0.000 0.908 37 L HN 0.313 nan 8.230 nan 0.000 0.438 38 E N 0.157 120.332 120.200 -0.042 0.000 2.160 38 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 38 E C 1.304 177.883 176.600 -0.035 0.000 0.991 38 E CA 1.360 57.736 56.400 -0.041 0.000 0.810 38 E CB -0.161 29.514 29.700 -0.042 0.000 0.742 38 E HN 0.650 nan 8.360 nan 0.000 0.466 39 D N 0.409 120.788 120.400 -0.033 0.000 2.262 39 D HA 0.026 4.666 4.640 -0.000 0.000 0.212 39 D C 1.064 177.347 176.300 -0.028 0.000 0.964 39 D CA 0.441 54.424 54.000 -0.029 0.000 0.875 39 D CB 0.618 41.402 40.800 -0.028 0.000 0.996 39 D HN 0.192 nan 8.370 nan 0.000 0.497 40 R N 0.414 120.895 120.500 -0.032 0.000 2.734 40 R HA 0.518 4.858 4.340 -0.000 0.000 0.271 40 R C -3.257 173.022 176.300 -0.036 0.000 1.021 40 R CA -1.601 54.481 56.100 -0.031 0.000 0.893 40 R CB 0.694 30.977 30.300 -0.030 0.000 1.244 40 R HN -0.303 nan 8.270 nan 0.000 0.464 41 P HA 0.071 nan 4.420 nan 0.000 0.274 41 P C 0.642 177.918 177.300 -0.040 0.000 1.237 41 P CA -0.680 62.397 63.100 -0.037 0.000 0.793 41 P CB 0.572 32.253 31.700 -0.032 0.000 0.977 42 L N 2.449 123.646 121.223 -0.043 0.000 2.043 42 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 42 L C 2.208 179.056 176.870 -0.038 0.000 1.075 42 L CA 2.484 57.297 54.840 -0.044 0.000 0.752 42 L CB -1.567 40.467 42.059 -0.043 0.000 0.891 42 L HN 0.471 nan 8.230 nan 0.000 0.432 43 A N -1.254 121.548 122.820 -0.030 0.000 2.024 43 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 43 A C 1.704 179.272 177.584 -0.026 0.000 1.164 43 A CA 1.920 53.943 52.037 -0.024 0.000 0.643 43 A CB -0.662 18.327 19.000 -0.018 0.000 0.806 43 A HN 0.544 nan 8.150 nan 0.000 0.451 44 D N -0.829 119.553 120.400 -0.030 0.000 2.328 44 D HA 0.229 4.868 4.640 -0.000 0.000 0.221 44 D C -0.010 176.266 176.300 -0.039 0.000 1.072 44 D CA 0.268 54.249 54.000 -0.031 0.000 0.850 44 D CB 0.102 40.886 40.800 -0.027 0.000 0.922 44 D HN 0.446 nan 8.370 nan 0.000 0.516 45 I N 0.909 121.450 120.570 -0.048 0.000 2.378 45 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 45 I C 0.412 176.481 176.117 -0.080 0.000 0.992 45 I CA -0.706 60.555 61.300 -0.065 0.000 1.154 45 I CB 1.675 39.633 38.000 -0.070 0.000 1.315 45 I HN -0.188 nan 8.210 nan 0.000 0.448 46 S N 4.520 120.164 115.700 -0.093 0.000 2.687 46 S HA 0.369 4.839 4.470 -0.000 0.000 0.283 46 S C 1.008 175.482 174.600 -0.210 0.000 1.170 46 S CA -0.854 57.277 58.200 -0.115 0.000 1.008 46 S CB 1.964 65.114 63.200 -0.083 0.000 1.026 46 S HN 0.357 nan 8.310 nan 0.000 0.541 47 V N 1.119 120.863 119.914 -0.283 0.000 2.332 47 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 47 V C 2.491 178.315 176.094 -0.450 0.000 1.055 47 V CA 2.479 64.425 62.300 -0.589 0.000 1.038 47 V CB -1.170 30.293 31.823 -0.601 0.000 0.651 47 V HN 1.040 nan 8.190 nan 0.000 0.450 48 D N 0.174 120.438 120.400 -0.227 0.000 2.116 48 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 48 D C 1.838 178.063 176.300 -0.125 0.000 0.998 48 D CA 1.571 55.490 54.000 -0.135 0.000 0.836 48 D CB -0.216 40.544 40.800 -0.067 0.000 0.951 48 D HN 0.432 nan 8.370 nan 0.000 0.449 49 D N -0.310 120.013 120.400 -0.128 0.000 2.104 49 D HA -0.141 4.498 4.640 -0.000 0.000 0.194 49 D C 2.340 178.576 176.300 -0.108 0.000 0.994 49 D CA 0.661 54.601 54.000 -0.100 0.000 0.830 49 D CB -0.360 40.385 40.800 -0.091 0.000 0.959 49 D HN 0.325 nan 8.370 nan 0.000 0.452 50 L N 0.601 121.721 121.223 -0.172 0.000 2.056 50 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 50 L C 2.612 179.449 176.870 -0.056 0.000 1.078 50 L CA 1.132 55.892 54.840 -0.133 0.000 0.749 50 L CB -0.491 41.441 42.059 -0.212 0.000 0.901 50 L HN -0.031 nan 8.230 nan 0.000 0.433 51 A N 0.369 123.125 122.820 -0.107 0.000 1.877 51 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 51 A C 2.400 179.994 177.584 0.017 0.000 1.186 51 A CA 2.076 54.121 52.037 0.014 0.000 0.620 51 A CB -0.480 18.517 19.000 -0.005 0.000 0.822 51 A HN 0.337 nan 8.150 nan 0.000 0.443 52 K N -0.644 119.746 120.400 -0.017 0.000 2.032 52 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 52 K C 2.001 178.599 176.600 -0.004 0.000 1.048 52 K CA 1.586 57.868 56.287 -0.008 0.000 0.927 52 K CB -0.612 31.876 32.500 -0.020 0.000 0.712 52 K HN 0.365 nan 8.250 nan 0.000 0.441 53 G N -0.025 108.767 108.800 -0.013 0.000 2.432 53 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 53 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 53 G C 1.420 176.321 174.900 0.002 0.000 1.135 53 G CA 0.821 45.916 45.100 -0.009 0.000 0.767 53 G HN 0.445 nan 8.290 nan 0.000 0.550 54 A N -0.324 122.506 122.820 0.017 0.000 2.218 54 A HA 0.475 4.794 4.320 -0.000 0.000 0.209 54 A C 1.927 179.526 177.584 0.024 0.000 1.168 54 A CA 1.224 53.275 52.037 0.024 0.000 0.804 54 A CB -0.407 18.625 19.000 0.053 0.000 0.834 54 A HN 1.594 nan 8.150 nan 0.000 0.482 55 G N -0.021 108.794 108.800 0.025 0.000 2.225 55 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 55 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 55 G C 0.090 175.015 174.900 0.042 0.000 1.060 55 G CA 0.603 45.718 45.100 0.025 0.000 0.833 55 G HN 1.432 nan 8.290 nan 0.000 0.498 56 I N -2.941 117.666 120.570 0.063 0.000 3.145 56 I HA 0.891 5.061 4.170 -0.000 0.000 0.313 56 I C 0.479 176.654 176.117 0.097 0.000 1.122 56 I CA -0.759 60.597 61.300 0.093 0.000 0.987 56 I CB 1.981 40.067 38.000 0.144 0.000 1.236 56 I HN 0.334 nan 8.210 nan 0.000 0.453 57 S N 1.988 117.755 115.700 0.112 0.000 2.632 57 S HA 0.362 4.832 4.470 -0.000 0.000 0.267 57 S C 0.929 175.622 174.600 0.156 0.000 1.276 57 S CA -0.446 57.820 58.200 0.110 0.000 0.998 57 S CB 1.658 64.919 63.200 0.102 0.000 0.953 57 S HN 0.876 nan 8.310 nan 0.000 0.547 58 R N 0.936 121.519 120.500 0.138 0.000 2.083 58 R HA -0.025 4.315 4.340 -0.000 0.000 0.237 58 R C -0.881 175.631 176.300 0.354 0.000 1.137 58 R CA 1.739 57.945 56.100 0.177 0.000 0.951 58 R CB -1.558 28.835 30.300 0.156 0.000 0.851 58 R HN 0.582 nan 8.270 nan 0.000 0.434 59 P HA -0.141 nan 4.420 nan 0.000 0.218 59 P C 1.149 178.656 177.300 0.346 0.000 1.148 59 P CA 1.737 65.055 63.100 0.364 0.000 0.822 59 P CB -0.153 31.668 31.700 0.201 0.000 0.784 60 T N -3.034 111.683 114.554 0.271 0.000 2.951 60 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 60 T C 1.659 176.593 174.700 0.391 0.000 1.073 60 T CA 0.387 62.648 62.100 0.267 0.000 1.134 60 T CB -1.214 67.768 68.868 0.190 0.000 0.884 60 T HN -0.052 nan 8.240 nan 0.000 0.479 61 F N 1.354 121.433 119.950 0.215 0.000 2.091 61 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 61 F C 1.731 177.618 175.800 0.145 0.000 1.103 61 F CA 1.410 59.503 58.000 0.155 0.000 1.228 61 F CB -0.608 38.327 39.000 -0.107 0.000 0.984 61 F HN 0.180 nan 8.300 nan 0.000 0.477 62 Y N -1.026 119.484 120.300 0.350 0.000 2.483 62 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 62 Y C 2.150 178.064 175.900 0.024 0.000 1.143 62 Y CA 1.330 59.539 58.100 0.182 0.000 1.289 62 Y CB -1.067 37.537 38.460 0.240 0.000 0.983 62 Y HN 0.263 nan 8.280 nan 0.000 0.556 63 F N -1.222 118.717 119.950 -0.019 0.000 2.186 63 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 63 F C 1.474 176.987 175.800 -0.478 0.000 1.090 63 F CA 1.500 59.339 58.000 -0.268 0.000 1.307 63 F CB -0.260 38.495 39.000 -0.408 0.000 1.019 63 F HN 0.018 nan 8.300 nan 0.000 0.489 64 Y N -1.827 118.329 120.300 -0.241 0.000 2.436 64 Y HA 0.177 4.727 4.550 -0.000 0.000 0.288 64 Y C -0.081 175.221 175.900 -0.996 0.000 1.112 64 Y CA 0.257 58.011 58.100 -0.578 0.000 1.220 64 Y CB 0.127 38.345 38.460 -0.403 0.000 1.073 64 Y HN -0.214 nan 8.280 nan 0.000 0.552 65 F N -0.478 119.236 119.950 -0.394 0.000 2.581 65 F HA 0.335 4.862 4.527 -0.000 0.000 0.311 65 F C -1.939 173.747 175.800 -0.189 0.000 1.113 65 F CA -2.467 55.311 58.000 -0.369 0.000 0.935 65 F CB 1.784 40.462 39.000 -0.537 0.000 1.232 65 F HN -0.333 nan 8.300 nan 0.000 0.445 66 P HA -0.019 nan 4.420 nan 0.000 0.223 66 P C -0.200 177.366 177.300 0.443 0.000 1.151 66 P CA 0.899 64.173 63.100 0.291 0.000 0.787 66 P CB 0.474 32.275 31.700 0.168 0.000 0.788 67 S N -1.874 114.065 115.700 0.398 0.000 2.611 67 S HA 0.311 4.781 4.470 -0.000 0.000 0.268 67 S C 0.789 175.589 174.600 0.334 0.000 1.156 67 S CA -0.791 57.635 58.200 0.376 0.000 0.817 67 S CB 1.484 64.823 63.200 0.231 0.000 1.122 67 S HN 0.033 nan 8.310 nan 0.000 0.466 68 K N 0.353 120.877 120.400 0.206 0.000 2.148 68 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 68 K C 1.066 177.685 176.600 0.031 0.000 1.050 68 K CA 1.635 57.974 56.287 0.087 0.000 0.942 68 K CB -0.396 32.089 32.500 -0.025 0.000 0.724 68 K HN 0.527 nan 8.250 nan 0.000 0.446 69 E N 1.589 121.822 120.200 0.055 0.000 2.085 69 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 69 E C 2.098 178.723 176.600 0.041 0.000 0.994 69 E CA 1.709 58.132 56.400 0.038 0.000 0.801 69 E CB -0.337 29.394 29.700 0.052 0.000 0.743 69 E HN 0.513 nan 8.360 nan 0.000 0.453 70 A N 0.392 123.264 122.820 0.086 0.000 1.969 70 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 70 A C 2.432 180.035 177.584 0.032 0.000 1.169 70 A CA 1.245 53.358 52.037 0.128 0.000 0.635 70 A CB -0.580 18.569 19.000 0.249 0.000 0.810 70 A HN 0.151 nan 8.150 nan 0.000 0.445 71 V N -0.217 119.557 119.914 -0.233 0.000 2.295 71 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 71 V C 2.475 178.428 176.094 -0.235 0.000 1.049 71 V CA 1.926 63.877 62.300 -0.582 0.000 1.024 71 V CB -0.836 30.631 31.823 -0.593 0.000 0.648 71 V HN 0.600 nan 8.190 nan 0.000 0.447 72 L N -0.054 121.096 121.223 -0.123 0.000 2.017 72 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 72 L C 2.222 179.073 176.870 -0.033 0.000 1.073 72 L CA 1.909 56.706 54.840 -0.072 0.000 0.745 72 L CB -0.807 41.220 42.059 -0.054 0.000 0.894 72 L HN 0.300 nan 8.230 nan 0.000 0.432 73 L N -0.817 120.408 121.223 0.002 0.000 2.043 73 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 73 L C 2.300 179.202 176.870 0.053 0.000 1.075 73 L CA 2.596 57.461 54.840 0.041 0.000 0.752 73 L CB -1.164 40.937 42.059 0.070 0.000 0.891 73 L HN 0.371 nan 8.230 nan 0.000 0.432 74 T N -0.248 114.345 114.554 0.066 0.000 2.777 74 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 74 T C 1.972 176.695 174.700 0.038 0.000 1.040 74 T CA 1.651 63.809 62.100 0.096 0.000 1.141 74 T CB -0.309 68.692 68.868 0.221 0.000 0.868 74 T HN 0.296 nan 8.240 nan 0.000 0.444 75 L N 0.467 121.685 121.223 -0.009 0.000 2.017 75 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 75 L C 2.552 179.402 176.870 -0.033 0.000 1.073 75 L CA 1.162 55.981 54.840 -0.035 0.000 0.745 75 L CB -0.530 41.495 42.059 -0.057 0.000 0.894 75 L HN 0.251 nan 8.230 nan 0.000 0.432 76 L N -0.083 121.132 121.223 -0.014 0.000 2.046 76 L HA -0.292 4.048 4.340 -0.000 0.000 0.208 76 L C 2.172 179.057 176.870 0.026 0.000 1.077 76 L CA 2.074 56.919 54.840 0.009 0.000 0.747 76 L CB -0.318 41.756 42.059 0.026 0.000 0.896 76 L HN 0.382 nan 8.230 nan 0.000 0.432 77 D N -0.531 119.885 120.400 0.027 0.000 2.133 77 D HA -0.248 4.392 4.640 -0.000 0.000 0.195 77 D C 2.221 178.507 176.300 -0.023 0.000 0.997 77 D CA 1.453 55.459 54.000 0.011 0.000 0.840 77 D CB 0.154 40.989 40.800 0.059 0.000 0.947 77 D HN 0.170 nan 8.370 nan 0.000 0.452 78 R N -0.443 120.049 120.500 -0.015 0.000 2.081 78 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 78 R C 2.415 178.677 176.300 -0.064 0.000 1.131 78 R CA 1.120 57.199 56.100 -0.036 0.000 0.960 78 R CB -0.308 29.964 30.300 -0.046 0.000 0.856 78 R HN 0.151 nan 8.270 nan 0.000 0.436 79 V N 0.091 119.966 119.914 -0.065 0.000 2.379 79 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 79 V C 2.232 178.417 176.094 0.153 0.000 1.044 79 V CA 1.414 63.697 62.300 -0.028 0.000 1.036 79 V CB -0.228 31.598 31.823 0.003 0.000 0.664 79 V HN 0.130 nan 8.190 nan 0.000 0.453 80 V N 0.602 120.605 119.914 0.149 0.000 2.343 80 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 80 V C 2.325 178.365 176.094 -0.091 0.000 1.051 80 V CA 2.063 64.449 62.300 0.144 0.000 1.036 80 V CB -0.740 30.967 31.823 -0.192 0.000 0.654 80 V HN 0.593 nan 8.190 nan 0.000 0.451 81 N N -0.365 118.221 118.700 -0.190 0.000 2.166 81 N HA -0.219 4.521 4.740 -0.000 0.000 0.186 81 N C 1.916 177.443 175.510 0.028 0.000 1.019 81 N CA 1.478 54.508 53.050 -0.033 0.000 0.856 81 N CB -0.145 38.355 38.487 0.022 0.000 0.993 81 N HN 0.608 nan 8.380 nan 0.000 0.426 82 Q N 0.861 120.654 119.800 -0.012 0.000 2.050 82 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 82 Q C 1.972 177.906 176.000 -0.110 0.000 0.980 82 Q CA 1.603 57.378 55.803 -0.048 0.000 0.840 82 Q CB -0.043 28.655 28.738 -0.066 0.000 0.898 82 Q HN 0.318 nan 8.270 nan 0.000 0.424 83 A N 0.752 123.481 122.820 -0.152 0.000 1.877 83 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 83 A C 1.726 179.105 177.584 -0.343 0.000 1.186 83 A CA 1.970 53.727 52.037 -0.465 0.000 0.620 83 A CB -0.894 17.686 19.000 -0.699 0.000 0.822 83 A HN 0.609 nan 8.150 nan 0.000 0.443 84 D N -0.832 119.634 120.400 0.110 0.000 2.117 84 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 84 D C 2.023 178.405 176.300 0.137 0.000 0.987 84 D CA 1.671 55.897 54.000 0.377 0.000 0.829 84 D CB -0.190 41.041 40.800 0.719 0.000 0.961 84 D HN 0.465 nan 8.370 nan 0.000 0.460 85 M N -0.120 119.518 119.600 0.064 0.000 2.159 85 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 85 M C 2.334 178.601 176.300 -0.054 0.000 1.063 85 M CA 1.388 56.696 55.300 0.013 0.000 1.110 85 M CB -0.207 32.400 32.600 0.011 0.000 1.374 85 M HN 0.105 nan 8.290 nan 0.000 0.411 86 A N 0.406 123.153 122.820 -0.122 0.000 1.902 86 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 86 A C 2.097 179.578 177.584 -0.172 0.000 1.181 86 A CA 1.390 53.328 52.037 -0.166 0.000 0.623 86 A CB -0.807 18.043 19.000 -0.249 0.000 0.818 86 A HN 0.437 nan 8.150 nan 0.000 0.443 87 L N -0.106 120.991 121.223 -0.210 0.000 2.046 87 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 87 L C 2.478 179.284 176.870 -0.106 0.000 1.077 87 L CA 2.309 57.066 54.840 -0.138 0.000 0.747 87 L CB -0.711 41.309 42.059 -0.064 0.000 0.896 87 L HN 0.508 nan 8.230 nan 0.000 0.432 88 Q N -1.274 118.471 119.800 -0.092 0.000 2.096 88 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 88 Q C 2.009 177.964 176.000 -0.075 0.000 0.982 88 Q CA 2.305 58.047 55.803 -0.102 0.000 0.850 88 Q CB -0.342 28.367 28.738 -0.049 0.000 0.901 88 Q HN 0.558 nan 8.270 nan 0.000 0.422 89 T N 1.539 116.056 114.554 -0.061 0.000 2.708 89 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 89 T C 1.794 176.468 174.700 -0.044 0.000 1.037 89 T CA 0.702 62.774 62.100 -0.047 0.000 1.146 89 T CB -0.228 68.611 68.868 -0.049 0.000 0.865 89 T HN 0.204 nan 8.240 nan 0.000 0.435 90 L N 0.630 121.820 121.223 -0.054 0.000 2.012 90 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 90 L C 2.894 179.753 176.870 -0.019 0.000 1.073 90 L CA 1.650 56.466 54.840 -0.040 0.000 0.748 90 L CB -0.674 41.357 42.059 -0.046 0.000 0.891 90 L HN 0.292 nan 8.230 nan 0.000 0.431 91 A N -0.511 122.298 122.820 -0.018 0.000 1.933 91 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 91 A C 1.986 179.582 177.584 0.021 0.000 1.175 91 A CA 1.723 53.776 52.037 0.026 0.000 0.628 91 A CB -0.442 18.513 19.000 -0.075 0.000 0.814 91 A HN 0.530 nan 8.150 nan 0.000 0.444 92 E N 0.115 120.310 120.200 -0.008 0.000 2.268 92 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 92 E C 0.028 176.628 176.600 0.000 0.000 0.995 92 E CA 0.193 56.592 56.400 -0.002 0.000 0.836 92 E CB -0.148 29.545 29.700 -0.011 0.000 0.763 92 E HN 0.711 nan 8.360 nan 0.000 0.491 93 N N 0.933 119.629 118.700 -0.005 0.000 2.508 93 N HA 0.004 4.744 4.740 -0.000 0.000 0.264 93 N C -1.892 173.615 175.510 -0.004 0.000 1.216 93 N CA -0.948 52.098 53.050 -0.008 0.000 0.943 93 N CB 0.829 39.306 38.487 -0.016 0.000 1.113 93 N HN -0.103 nan 8.380 nan 0.000 0.447 94 P HA 0.054 nan 4.420 nan 0.000 0.221 94 P C -0.153 177.136 177.300 -0.019 0.000 1.155 94 P CA 0.478 63.573 63.100 -0.008 0.000 0.812 94 P CB 0.244 31.941 31.700 -0.005 0.000 0.801 95 A N 0.747 123.555 122.820 -0.019 0.000 2.687 95 A HA -0.198 4.122 4.320 -0.000 0.000 0.299 95 A C 0.270 177.838 177.584 -0.028 0.000 1.497 95 A CA 0.656 52.678 52.037 -0.025 0.000 0.751 95 A CB -2.661 16.320 19.000 -0.032 0.000 1.048 95 A HN 0.573 nan 8.150 nan 0.000 0.464 96 D N -0.407 119.980 120.400 -0.022 0.000 5.802 96 D HA 0.067 4.707 4.640 -0.000 0.000 0.186 96 D C 0.139 176.425 176.300 -0.024 0.000 1.265 96 D CA 1.629 55.616 54.000 -0.021 0.000 0.778 96 D CB -0.160 40.631 40.800 -0.015 0.000 1.376 96 D HN 0.755 nan 8.370 nan 0.000 0.788 97 T N 0.863 115.399 114.554 -0.030 0.000 2.762 97 T HA 0.344 4.694 4.350 -0.000 0.000 0.301 97 T C -1.657 173.021 174.700 -0.035 0.000 1.299 97 T CA -0.627 61.454 62.100 -0.032 0.000 1.005 97 T CB 1.542 70.388 68.868 -0.038 0.000 1.377 97 T HN 0.559 nan 8.240 nan 0.000 0.504 98 D N -0.116 120.265 120.400 -0.033 0.000 2.312 98 D HA 0.334 4.974 4.640 -0.000 0.000 0.248 98 D C 1.518 177.794 176.300 -0.041 0.000 1.086 98 D CA -0.674 53.302 54.000 -0.040 0.000 0.948 98 D CB 0.736 41.516 40.800 -0.035 0.000 1.162 98 D HN 0.671 nan 8.370 nan 0.000 0.446 99 R N 1.082 121.544 120.500 -0.064 0.000 2.096 99 R HA -0.228 4.111 4.340 -0.000 0.000 0.235 99 R C 1.686 178.064 176.300 0.130 0.000 1.127 99 R CA 1.563 57.649 56.100 -0.023 0.000 0.968 99 R CB -0.605 29.562 30.300 -0.220 0.000 0.861 99 R HN 0.742 nan 8.270 nan 0.000 0.440 100 E N 0.929 121.179 120.200 0.083 0.000 2.072 100 E HA -0.226 4.123 4.350 -0.000 0.000 0.191 100 E C 1.666 178.346 176.600 0.133 0.000 0.985 100 E CA 1.416 57.911 56.400 0.159 0.000 0.801 100 E CB -0.085 29.662 29.700 0.080 0.000 0.750 100 E HN 0.384 nan 8.360 nan 0.000 0.452 101 N N 0.181 118.913 118.700 0.053 0.000 2.188 101 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 101 N C 1.858 177.369 175.510 0.002 0.000 1.018 101 N CA 1.322 54.386 53.050 0.024 0.000 0.858 101 N CB -0.151 38.336 38.487 -0.001 0.000 0.989 101 N HN 0.249 nan 8.380 nan 0.000 0.426 102 M N -1.157 118.418 119.600 -0.042 0.000 2.073 102 M HA -0.201 4.279 4.480 -0.000 0.000 0.258 102 M C 1.441 177.647 176.300 -0.158 0.000 1.070 102 M CA 1.782 56.987 55.300 -0.159 0.000 1.103 102 M CB -0.315 32.102 32.600 -0.305 0.000 1.321 102 M HN 0.272 nan 8.290 nan 0.000 0.405 103 W N -0.033 121.291 121.300 0.040 0.000 2.388 103 W HA -0.082 4.578 4.660 0.000 0.000 0.294 103 W C 2.648 179.102 176.519 -0.108 0.000 1.212 103 W CA 1.212 58.553 57.345 -0.007 0.000 1.271 103 W CB -0.347 29.160 29.460 0.077 0.000 1.126 103 W HN 0.280 nan 8.180 nan 0.000 0.535 104 R N 0.161 120.743 120.500 0.137 0.000 2.083 104 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 104 R C 1.899 178.196 176.300 -0.006 0.000 1.137 104 R CA 2.260 58.375 56.100 0.024 0.000 0.951 104 R CB -0.681 29.631 30.300 0.019 0.000 0.851 104 R HN 0.031 nan 8.270 nan 0.000 0.434 105 T N -0.535 114.017 114.554 -0.004 0.000 2.788 105 T HA -0.077 4.272 4.350 -0.000 0.000 0.268 105 T C 1.684 176.375 174.700 -0.014 0.000 1.044 105 T CA 1.265 63.355 62.100 -0.016 0.000 1.139 105 T CB -0.460 68.391 68.868 -0.029 0.000 0.867 105 T HN 0.583 nan 8.240 nan 0.000 0.454 106 G N 1.416 110.215 108.800 -0.001 0.000 2.404 106 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 106 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 106 G C 1.518 176.468 174.900 0.083 0.000 1.174 106 G CA 0.442 45.569 45.100 0.045 0.000 0.780 106 G HN 0.492 nan 8.290 nan 0.000 0.537 107 I N 0.952 121.505 120.570 -0.028 0.000 2.286 107 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 107 I C 2.574 178.740 176.117 0.081 0.000 1.115 107 I CA 0.981 62.237 61.300 -0.074 0.000 1.392 107 I CB -0.266 37.541 38.000 -0.322 0.000 1.065 107 I HN 0.234 nan 8.210 nan 0.000 0.418 108 N N 1.021 119.747 118.700 0.043 0.000 2.223 108 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 108 N C 1.966 177.523 175.510 0.079 0.000 1.016 108 N CA 1.174 54.291 53.050 0.111 0.000 0.863 108 N CB 0.179 38.703 38.487 0.061 0.000 0.983 108 N HN 0.130 nan 8.380 nan 0.000 0.429 109 V N 0.760 120.638 119.914 -0.059 0.000 2.324 109 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 109 V C 1.788 177.594 176.094 -0.481 0.000 1.060 109 V CA 1.750 63.868 62.300 -0.304 0.000 1.042 109 V CB -0.699 30.840 31.823 -0.473 0.000 0.650 109 V HN 0.251 nan 8.190 nan 0.000 0.450 110 F N -1.300 118.513 119.950 -0.228 0.000 2.187 110 F HA -0.025 4.502 4.527 0.000 0.000 0.295 110 F C 2.098 177.886 175.800 -0.020 0.000 1.091 110 F CA 1.564 59.343 58.000 -0.367 0.000 1.308 110 F CB -0.689 38.120 39.000 -0.318 0.000 1.030 110 F HN 0.115 nan 8.300 nan 0.000 0.487 111 F N 1.302 121.365 119.950 0.188 0.000 2.095 111 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 111 F C 2.379 178.335 175.800 0.260 0.000 1.104 111 F CA 1.649 59.847 58.000 0.330 0.000 1.232 111 F CB -0.105 39.009 39.000 0.191 0.000 0.987 111 F HN -0.146 nan 8.300 nan 0.000 0.475 112 E N -0.150 120.070 120.200 0.035 0.000 2.072 112 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 112 E C 2.265 178.773 176.600 -0.154 0.000 0.982 112 E CA 1.691 58.007 56.400 -0.139 0.000 0.803 112 E CB -0.716 28.956 29.700 -0.046 0.000 0.755 112 E HN 0.402 nan 8.360 nan 0.000 0.453 113 T N 1.011 115.463 114.554 -0.170 0.000 2.701 113 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 113 T C 1.867 176.619 174.700 0.087 0.000 1.040 113 T CA 1.071 63.091 62.100 -0.133 0.000 1.147 113 T CB -0.475 68.170 68.868 -0.370 0.000 0.865 113 T HN 0.157 nan 8.240 nan 0.000 0.426 114 F N 1.153 121.190 119.950 0.146 0.000 2.259 114 F HA 0.084 4.611 4.527 0.000 0.000 0.298 114 F C 2.816 178.447 175.800 -0.282 0.000 1.088 114 F CA 0.274 58.378 58.000 0.173 0.000 1.358 114 F CB -0.441 38.922 39.000 0.606 0.000 1.040 114 F HN 0.254 nan 8.300 nan 0.000 0.505 115 G N -0.847 107.696 108.800 -0.428 0.000 2.471 115 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 115 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 115 G C 1.571 176.089 174.900 -0.636 0.000 1.125 115 G CA 0.800 45.209 45.100 -1.153 0.000 0.775 115 G HN 0.271 nan 8.290 nan 0.000 0.548 116 S N -0.196 115.266 115.700 -0.397 0.000 2.558 116 S HA 0.092 4.562 4.470 -0.000 0.000 0.217 116 S C 0.595 174.803 174.600 -0.653 0.000 0.975 116 S CA -0.038 57.897 58.200 -0.441 0.000 0.912 116 S CB -0.005 62.965 63.200 -0.384 0.000 0.776 116 S HN 0.535 nan 8.310 nan 0.000 0.526 117 H N 0.434 119.411 119.070 -0.155 0.000 2.535 117 H HA 0.304 4.860 4.556 -0.000 0.000 0.232 117 H C 0.434 175.673 175.328 -0.147 0.000 1.405 117 H CA -0.298 55.688 56.048 -0.104 0.000 1.224 117 H CB 0.311 30.061 29.762 -0.021 0.000 1.763 117 H HN 0.208 nan 8.280 nan 0.000 0.529 118 K N 0.819 121.114 120.400 -0.175 0.000 2.063 118 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 118 K C 2.129 178.662 176.600 -0.111 0.000 1.048 118 K CA 1.347 57.522 56.287 -0.186 0.000 0.928 118 K CB 0.289 32.663 32.500 -0.211 0.000 0.713 118 K HN 0.253 nan 8.250 nan 0.000 0.442 119 A N 0.926 123.695 122.820 -0.084 0.000 1.898 119 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 119 A C 2.366 179.902 177.584 -0.081 0.000 1.181 119 A CA 1.349 53.343 52.037 -0.071 0.000 0.620 119 A CB -0.578 18.389 19.000 -0.054 0.000 0.819 119 A HN 0.073 nan 8.150 nan 0.000 0.442 120 V N -0.326 119.554 119.914 -0.057 0.000 2.358 120 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 120 V C 2.742 178.743 176.094 -0.156 0.000 1.047 120 V CA 2.407 64.663 62.300 -0.074 0.000 1.035 120 V CB -1.201 30.605 31.823 -0.028 0.000 0.658 120 V HN 0.603 nan 8.190 nan 0.000 0.452 121 T N -0.196 114.240 114.554 -0.196 0.000 2.652 121 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 121 T C 2.035 176.446 174.700 -0.481 0.000 1.039 121 T CA 2.125 63.967 62.100 -0.431 0.000 1.153 121 T CB -0.281 68.325 68.868 -0.436 0.000 0.863 121 T HN 0.416 nan 8.240 nan 0.000 0.428 122 R N 0.889 121.208 120.500 -0.301 0.000 2.080 122 R HA -0.073 4.267 4.340 -0.000 0.000 0.236 122 R C 2.615 178.793 176.300 -0.202 0.000 1.137 122 R CA 1.614 57.578 56.100 -0.228 0.000 0.943 122 R CB -0.545 29.684 30.300 -0.119 0.000 0.846 122 R HN 0.367 nan 8.270 nan 0.000 0.431 123 A N 0.187 122.910 122.820 -0.161 0.000 1.902 123 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 123 A C 2.382 179.877 177.584 -0.148 0.000 1.181 123 A CA 1.688 53.649 52.037 -0.127 0.000 0.623 123 A CB -1.267 17.675 19.000 -0.097 0.000 0.818 123 A HN 0.619 nan 8.150 nan 0.000 0.443 124 G N -1.082 107.603 108.800 -0.192 0.000 2.446 124 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 124 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 124 G C 1.563 176.300 174.900 -0.271 0.000 1.168 124 G CA 1.034 46.011 45.100 -0.204 0.000 0.771 124 G HN 0.459 nan 8.290 nan 0.000 0.551 125 Q N 0.528 120.094 119.800 -0.389 0.000 2.084 125 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 125 Q C 2.991 178.862 176.000 -0.215 0.000 0.978 125 Q CA 1.437 57.003 55.803 -0.394 0.000 0.844 125 Q CB -0.796 27.679 28.738 -0.438 0.000 0.898 125 Q HN 0.451 nan 8.270 nan 0.000 0.426 126 A N 1.107 123.830 122.820 -0.162 0.000 1.933 126 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 126 A C 2.290 179.830 177.584 -0.074 0.000 1.175 126 A CA 1.841 53.820 52.037 -0.097 0.000 0.628 126 A CB -0.629 18.323 19.000 -0.079 0.000 0.814 126 A HN 0.358 nan 8.150 nan 0.000 0.444 127 A N -0.288 122.484 122.820 -0.079 0.000 2.121 127 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 127 A C 2.080 179.647 177.584 -0.027 0.000 1.154 127 A CA 1.220 53.230 52.037 -0.045 0.000 0.679 127 A CB -0.477 18.499 19.000 -0.040 0.000 0.795 127 A HN 0.580 nan 8.150 nan 0.000 0.458 128 R N -0.367 120.105 120.500 -0.046 0.000 2.139 128 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 128 R C 2.299 178.603 176.300 0.007 0.000 1.145 128 R CA 1.333 57.426 56.100 -0.011 0.000 0.976 128 R CB -0.455 29.823 30.300 -0.037 0.000 0.866 128 R HN 0.524 nan 8.270 nan 0.000 0.449 129 A N 0.258 123.074 122.820 -0.007 0.000 2.014 129 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 129 A C 2.014 179.604 177.584 0.009 0.000 1.163 129 A CA 1.708 53.747 52.037 0.003 0.000 0.652 129 A CB -0.218 18.780 19.000 -0.004 0.000 0.808 129 A HN 0.480 nan 8.150 nan 0.000 0.449 130 T N -4.828 109.730 114.554 0.007 0.000 2.975 130 T HA 0.315 4.665 4.350 -0.000 0.000 0.257 130 T C 0.502 175.214 174.700 0.019 0.000 1.003 130 T CA 0.589 62.696 62.100 0.012 0.000 0.932 130 T CB 0.024 68.896 68.868 0.006 0.000 1.087 130 T HN 0.288 nan 8.240 nan 0.000 0.512 131 S N 1.756 117.469 115.700 0.023 0.000 2.640 131 S HA 0.459 4.929 4.470 -0.000 0.000 0.320 131 S C 1.319 175.946 174.600 0.044 0.000 1.097 131 S CA -0.389 57.831 58.200 0.033 0.000 1.092 131 S CB 1.263 64.483 63.200 0.033 0.000 0.988 131 S HN 0.390 nan 8.310 nan 0.000 0.470 132 V N 3.525 123.465 119.914 0.044 0.000 2.469 132 V HA -0.079 4.041 4.120 -0.000 0.000 0.251 132 V C 1.932 178.063 176.094 0.061 0.000 1.064 132 V CA 1.853 64.183 62.300 0.049 0.000 1.066 132 V CB -1.164 30.684 31.823 0.041 0.000 0.667 132 V HN 0.742 nan 8.190 nan 0.000 0.461 133 E N 0.991 121.227 120.200 0.061 0.000 2.051 133 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 133 E C 2.220 178.875 176.600 0.092 0.000 0.991 133 E CA 1.678 58.120 56.400 0.071 0.000 0.799 133 E CB -0.665 29.075 29.700 0.067 0.000 0.748 133 E HN 0.515 nan 8.360 nan 0.000 0.449 134 V N 1.022 120.987 119.914 0.086 0.000 2.295 134 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 134 V C 2.227 178.410 176.094 0.150 0.000 1.049 134 V CA 1.771 64.133 62.300 0.104 0.000 1.024 134 V CB -0.886 30.971 31.823 0.058 0.000 0.648 134 V HN 0.358 nan 8.190 nan 0.000 0.447 135 A N -0.185 122.706 122.820 0.120 0.000 1.883 135 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 135 A C 2.171 179.858 177.584 0.171 0.000 1.186 135 A CA 2.101 54.226 52.037 0.147 0.000 0.624 135 A CB -0.507 18.552 19.000 0.099 0.000 0.822 135 A HN 0.648 nan 8.150 nan 0.000 0.444 136 E N -0.878 119.397 120.200 0.126 0.000 2.106 136 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 136 E C 1.949 178.624 176.600 0.125 0.000 0.984 136 E CA 1.074 57.535 56.400 0.102 0.000 0.806 136 E CB -0.258 29.484 29.700 0.070 0.000 0.750 136 E HN 0.516 nan 8.360 nan 0.000 0.458 137 L N 0.935 122.264 121.223 0.176 0.000 2.017 137 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 137 L C 2.037 179.086 176.870 0.298 0.000 1.073 137 L CA 1.741 56.726 54.840 0.241 0.000 0.745 137 L CB -0.644 41.556 42.059 0.236 0.000 0.894 137 L HN 0.313 nan 8.230 nan 0.000 0.432 138 W N -0.314 121.059 121.300 0.121 0.000 2.355 138 W HA -0.267 4.393 4.660 -0.000 0.000 0.309 138 W C 2.697 179.272 176.519 0.093 0.000 1.206 138 W CA 1.937 59.354 57.345 0.121 0.000 1.284 138 W CB -0.460 29.062 29.460 0.104 0.000 1.145 138 W HN 0.423 nan 8.180 nan 0.000 0.502 139 S N -0.033 115.738 115.700 0.119 0.000 2.370 139 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 139 S C 1.758 176.274 174.600 -0.139 0.000 1.033 139 S CA 2.446 60.645 58.200 -0.002 0.000 1.011 139 S CB -0.720 62.516 63.200 0.061 0.000 0.852 139 S HN 0.264 nan 8.310 nan 0.000 0.457 140 T N 1.112 115.589 114.554 -0.129 0.000 2.684 140 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 140 T C 1.337 175.721 174.700 -0.527 0.000 1.036 140 T CA 1.828 63.766 62.100 -0.271 0.000 1.148 140 T CB -0.528 68.194 68.868 -0.244 0.000 0.863 140 T HN 0.483 nan 8.240 nan 0.000 0.436 141 F N 0.657 120.253 119.950 -0.590 0.000 2.206 141 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 141 F C 2.469 177.463 175.800 -1.344 0.000 1.090 141 F CA 0.620 57.951 58.000 -1.115 0.000 1.323 141 F CB -0.417 37.785 39.000 -1.329 0.000 1.028 141 F HN 0.045 nan 8.300 nan 0.000 0.492 142 M N -0.084 119.048 119.600 -0.780 0.000 2.080 142 M HA -0.257 4.223 4.480 -0.000 0.000 0.260 142 M C 2.154 178.333 176.300 -0.201 0.000 1.068 142 M CA 1.722 56.788 55.300 -0.389 0.000 1.109 142 M CB -1.447 30.985 32.600 -0.280 0.000 1.342 142 M HN 0.256 nan 8.290 nan 0.000 0.405 143 Q N -0.182 119.491 119.800 -0.211 0.000 2.112 143 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 143 Q C 2.175 178.125 176.000 -0.083 0.000 0.987 143 Q CA 1.682 57.423 55.803 -0.103 0.000 0.858 143 Q CB -0.299 28.382 28.738 -0.094 0.000 0.905 143 Q HN 0.489 nan 8.270 nan 0.000 0.420 144 K N -0.044 120.215 120.400 -0.236 0.000 2.026 144 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 144 K C 1.767 178.438 176.600 0.118 0.000 1.048 144 K CA 1.313 57.507 56.287 -0.155 0.000 0.929 144 K CB 0.017 32.281 32.500 -0.393 0.000 0.713 144 K HN 0.262 nan 8.250 nan 0.000 0.439 145 W N 0.970 122.334 121.300 0.107 0.000 2.388 145 W HA -0.050 4.610 4.660 -0.000 0.000 0.294 145 W C 1.879 178.481 176.519 0.137 0.000 1.212 145 W CA 0.395 57.833 57.345 0.154 0.000 1.271 145 W CB -0.781 28.714 29.460 0.059 0.000 1.126 145 W HN 0.091 nan 8.180 nan 0.000 0.535 146 I N 0.528 121.242 120.570 0.239 0.000 2.179 146 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 146 I C 2.607 178.767 176.117 0.072 0.000 1.088 146 I CA 1.666 63.005 61.300 0.065 0.000 1.357 146 I CB -0.917 37.023 38.000 -0.099 0.000 1.051 146 I HN -0.164 nan 8.210 nan 0.000 0.409 147 A N -0.055 122.865 122.820 0.166 0.000 1.933 147 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 147 A C 2.290 180.019 177.584 0.241 0.000 1.175 147 A CA 1.549 53.721 52.037 0.225 0.000 0.628 147 A CB -0.953 18.169 19.000 0.203 0.000 0.814 147 A HN 0.492 nan 8.150 nan 0.000 0.444 148 Y N 0.914 121.329 120.300 0.191 0.000 2.200 148 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 148 Y C 2.980 179.024 175.900 0.240 0.000 1.137 148 Y CA 2.125 60.351 58.100 0.210 0.000 1.163 148 Y CB -0.754 37.859 38.460 0.256 0.000 0.988 148 Y HN 0.395 nan 8.280 nan 0.000 0.518 149 T N -0.699 113.992 114.554 0.229 0.000 2.788 149 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 149 T C 2.071 176.840 174.700 0.115 0.000 1.044 149 T CA 1.526 63.779 62.100 0.254 0.000 1.139 149 T CB -0.655 68.486 68.868 0.455 0.000 0.867 149 T HN 0.364 nan 8.240 nan 0.000 0.454 150 A N 1.153 124.000 122.820 0.045 0.000 1.933 150 A HA 0.354 4.674 4.320 -0.000 0.000 0.218 150 A C 2.809 180.407 177.584 0.023 0.000 1.175 150 A CA 1.837 53.888 52.037 0.023 0.000 0.628 150 A CB -1.335 17.710 19.000 0.076 0.000 0.814 150 A HN 0.791 nan 8.150 nan 0.000 0.444 151 A N -0.580 122.235 122.820 -0.008 0.000 1.930 151 A HA 0.047 4.366 4.320 -0.000 0.000 0.217 151 A C 2.184 179.710 177.584 -0.097 0.000 1.175 151 A CA 1.704 53.713 52.037 -0.047 0.000 0.627 151 A CB -0.727 18.245 19.000 -0.046 0.000 0.815 151 A HN 0.369 nan 8.150 nan 0.000 0.443 152 V N 0.124 119.936 119.914 -0.170 0.000 2.379 152 V HA -0.219 3.900 4.120 -0.000 0.000 0.245 152 V C 2.382 178.533 176.094 0.095 0.000 1.044 152 V CA 1.779 64.016 62.300 -0.104 0.000 1.036 152 V CB -0.689 31.007 31.823 -0.211 0.000 0.664 152 V HN 0.560 nan 8.190 nan 0.000 0.453 153 I N 0.258 120.927 120.570 0.165 0.000 2.208 153 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 153 I C 2.325 178.464 176.117 0.036 0.000 1.097 153 I CA 1.655 63.017 61.300 0.102 0.000 1.363 153 I CB -0.487 37.505 38.000 -0.014 0.000 1.051 153 I HN 0.310 nan 8.210 nan 0.000 0.413 154 D N 0.980 121.393 120.400 0.021 0.000 2.097 154 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 154 D C 2.272 178.585 176.300 0.021 0.000 0.989 154 D CA 1.652 55.660 54.000 0.014 0.000 0.827 154 D CB -0.199 40.609 40.800 0.013 0.000 0.966 154 D HN 0.354 nan 8.370 nan 0.000 0.456 155 A N 1.308 124.140 122.820 0.021 0.000 1.902 155 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 155 A C 2.052 179.665 177.584 0.048 0.000 1.181 155 A CA 1.376 53.428 52.037 0.025 0.000 0.623 155 A CB -0.363 18.641 19.000 0.008 0.000 0.818 155 A HN 0.067 nan 8.150 nan 0.000 0.443 156 E N -0.058 120.188 120.200 0.077 0.000 2.085 156 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 156 E C 2.219 178.877 176.600 0.097 0.000 0.994 156 E CA 1.212 57.688 56.400 0.126 0.000 0.801 156 E CB -0.317 29.506 29.700 0.205 0.000 0.743 156 E HN 0.640 nan 8.360 nan 0.000 0.453 157 R N 0.582 121.115 120.500 0.054 0.000 2.075 157 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 157 R C 1.973 178.295 176.300 0.036 0.000 1.126 157 R CA 1.239 57.360 56.100 0.036 0.000 0.963 157 R CB -0.085 30.220 30.300 0.009 0.000 0.858 157 R HN 0.078 nan 8.270 nan 0.000 0.435 158 D N 0.226 120.645 120.400 0.032 0.000 2.144 158 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 158 D C 1.775 178.094 176.300 0.032 0.000 0.984 158 D CA 1.085 55.101 54.000 0.027 0.000 0.834 158 D CB -0.124 40.690 40.800 0.023 0.000 0.955 158 D HN 0.195 nan 8.370 nan 0.000 0.465 159 R N 0.038 120.564 120.500 0.042 0.000 2.276 159 R HA 0.006 4.346 4.340 -0.000 0.000 0.203 159 R C 1.230 177.558 176.300 0.048 0.000 1.017 159 R CA 1.181 57.307 56.100 0.044 0.000 1.010 159 R CB 0.041 30.372 30.300 0.052 0.000 0.900 159 R HN 0.153 nan 8.270 nan 0.000 0.469 160 G N -0.960 107.872 108.800 0.053 0.000 2.159 160 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.256 160 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.256 160 G C 0.718 175.665 174.900 0.078 0.000 0.977 160 G CA 0.420 45.552 45.100 0.054 0.000 0.652 160 G HN 0.525 nan 8.290 nan 0.000 0.531 161 A N -0.743 122.144 122.820 0.112 0.000 1.975 161 A HA 0.754 5.074 4.320 -0.000 0.000 0.215 161 A C 1.504 179.262 177.584 0.291 0.000 1.170 161 A CA 1.991 54.132 52.037 0.173 0.000 0.656 161 A CB 0.033 19.148 19.000 0.193 0.000 0.821 161 A HN 2.079 nan 8.150 nan 0.000 0.449 162 A N 0.455 123.409 122.820 0.224 0.000 2.350 162 A HA 0.690 5.010 4.320 -0.000 0.000 0.324 162 A C -2.911 174.705 177.584 0.052 0.000 1.118 162 A CA -1.969 50.155 52.037 0.144 0.000 0.783 162 A CB 0.935 19.892 19.000 -0.073 0.000 1.236 162 A HN 0.148 nan 8.150 nan 0.000 0.457 163 P HA 0.250 nan 4.420 nan 0.000 0.277 163 P C -0.885 176.401 177.300 -0.024 0.000 1.240 163 P CA -0.337 62.767 63.100 0.006 0.000 0.798 163 P CB 0.655 32.358 31.700 0.005 0.000 0.979 164 R N 1.389 121.879 120.500 -0.017 0.000 2.612 164 R HA 0.189 4.529 4.340 -0.000 0.000 0.273 164 R C 1.178 177.458 176.300 -0.033 0.000 1.376 164 R CA -0.011 56.073 56.100 -0.026 0.000 1.171 164 R CB -0.406 29.885 30.300 -0.015 0.000 1.151 164 R HN 0.608 nan 8.270 nan 0.000 0.560 165 T N -0.633 113.890 114.554 -0.051 0.000 2.507 165 T HA 0.236 4.586 4.350 -0.000 0.000 0.180 165 T C 0.988 175.653 174.700 -0.058 0.000 0.681 165 T CA -0.563 61.504 62.100 -0.055 0.000 1.959 165 T CB -0.068 68.758 68.868 -0.070 0.000 2.896 165 T HN 0.181 nan 8.240 nan 0.000 0.391 166 L N 2.880 124.057 121.223 -0.077 0.000 2.483 166 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 166 L C -2.160 174.671 176.870 -0.065 0.000 1.220 166 L CA -1.746 53.050 54.840 -0.074 0.000 0.833 166 L CB -0.445 41.554 42.059 -0.100 0.000 1.102 166 L HN 0.344 nan 8.230 nan 0.000 0.490 167 P HA -0.088 nan 4.420 nan 0.000 0.258 167 P C 0.083 177.360 177.300 -0.038 0.000 1.172 167 P CA 0.294 63.377 63.100 -0.029 0.000 0.762 167 P CB 0.741 32.434 31.700 -0.012 0.000 0.764 168 A N 3.705 126.508 122.820 -0.028 0.000 1.940 168 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 168 A C 2.077 179.636 177.584 -0.043 0.000 1.176 168 A CA 1.515 53.522 52.037 -0.050 0.000 0.631 168 A CB -1.312 17.674 19.000 -0.025 0.000 0.814 168 A HN 0.692 nan 8.150 nan 0.000 0.446 169 H N -0.299 118.732 119.070 -0.065 0.000 2.395 169 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 169 H C 1.895 177.180 175.328 -0.071 0.000 1.070 169 H CA 1.696 57.712 56.048 -0.054 0.000 1.356 169 H CB 0.133 29.875 29.762 -0.033 0.000 1.401 169 H HN 0.677 nan 8.280 nan 0.000 0.524 170 E N 0.228 120.425 120.200 -0.004 0.000 2.072 170 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 170 E C 2.321 178.832 176.600 -0.148 0.000 0.985 170 E CA 0.732 57.098 56.400 -0.058 0.000 0.801 170 E CB 0.006 29.689 29.700 -0.028 0.000 0.750 170 E HN 0.204 nan 8.360 nan 0.000 0.452 171 L N 1.306 122.425 121.223 -0.173 0.000 2.017 171 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 171 L C 2.244 178.899 176.870 -0.358 0.000 1.073 171 L CA 2.161 56.846 54.840 -0.258 0.000 0.745 171 L CB -0.797 41.105 42.059 -0.262 0.000 0.894 171 L HN 0.048 nan 8.230 nan 0.000 0.432 172 A N -1.585 121.030 122.820 -0.342 0.000 1.908 172 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 172 A C 2.253 179.638 177.584 -0.331 0.000 1.181 172 A CA 2.374 54.184 52.037 -0.378 0.000 0.627 172 A CB -1.258 17.574 19.000 -0.279 0.000 0.818 172 A HN 0.550 nan 8.150 nan 0.000 0.445 173 T N 0.270 114.642 114.554 -0.303 0.000 2.674 173 T HA -0.032 4.318 4.350 -0.000 0.000 0.265 173 T C 2.270 176.874 174.700 -0.161 0.000 1.039 173 T CA 1.749 63.723 62.100 -0.209 0.000 1.150 173 T CB -0.530 68.239 68.868 -0.165 0.000 0.864 173 T HN 0.615 nan 8.240 nan 0.000 0.427 174 A N 1.186 123.894 122.820 -0.187 0.000 1.902 174 A HA -0.005 4.314 4.320 -0.000 0.000 0.217 174 A C 2.337 179.791 177.584 -0.217 0.000 1.181 174 A CA 1.265 53.201 52.037 -0.167 0.000 0.623 174 A CB -0.905 17.992 19.000 -0.172 0.000 0.818 174 A HN 0.474 nan 8.150 nan 0.000 0.443 175 L N -0.364 120.623 121.223 -0.393 0.000 2.046 175 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 175 L C 2.436 179.205 176.870 -0.169 0.000 1.077 175 L CA 1.342 55.833 54.840 -0.583 0.000 0.747 175 L CB -0.637 40.529 42.059 -1.487 0.000 0.896 175 L HN 0.471 nan 8.230 nan 0.000 0.432 176 N N 0.071 118.719 118.700 -0.086 0.000 2.188 176 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 176 N C 1.985 177.557 175.510 0.103 0.000 1.018 176 N CA 1.151 54.278 53.050 0.128 0.000 0.858 176 N CB -0.038 38.517 38.487 0.113 0.000 0.989 176 N HN 0.316 nan 8.380 nan 0.000 0.426 177 L N 0.974 122.222 121.223 0.043 0.000 2.046 177 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 177 L C 2.674 179.566 176.870 0.037 0.000 1.077 177 L CA 0.810 55.686 54.840 0.060 0.000 0.747 177 L CB -0.346 41.733 42.059 0.034 0.000 0.896 177 L HN 0.217 nan 8.230 nan 0.000 0.432 178 M N 0.226 119.834 119.600 0.013 0.000 2.082 178 M HA -0.268 4.212 4.480 -0.000 0.000 0.258 178 M C 1.927 178.247 176.300 0.033 0.000 1.069 178 M CA 2.070 57.382 55.300 0.020 0.000 1.102 178 M CB -0.201 32.408 32.600 0.014 0.000 1.336 178 M HN 0.243 nan 8.290 nan 0.000 0.404 179 N N 0.672 119.428 118.700 0.093 0.000 2.120 179 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 179 N C 1.533 176.956 175.510 -0.144 0.000 1.024 179 N CA 1.726 54.799 53.050 0.037 0.000 0.852 179 N CB -0.514 38.037 38.487 0.106 0.000 1.003 179 N HN 0.554 nan 8.380 nan 0.000 0.424 180 E N 0.527 120.658 120.200 -0.115 0.000 2.023 180 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 180 E C 2.001 178.351 176.600 -0.416 0.000 1.003 180 E CA 1.166 57.377 56.400 -0.315 0.000 0.809 180 E CB 0.038 29.811 29.700 0.121 0.000 0.755 180 E HN 0.059 nan 8.360 nan 0.000 0.449 181 R N -0.005 120.421 120.500 -0.123 0.000 2.075 181 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 181 R C 2.249 178.506 176.300 -0.072 0.000 1.126 181 R CA 2.244 58.315 56.100 -0.048 0.000 0.963 181 R CB -0.702 29.598 30.300 -0.000 0.000 0.858 181 R HN 0.188 nan 8.270 nan 0.000 0.435 182 T N 0.690 115.184 114.554 -0.099 0.000 2.809 182 T HA 0.015 4.365 4.350 -0.000 0.000 0.260 182 T C 1.759 176.369 174.700 -0.149 0.000 1.039 182 T CA 1.221 63.273 62.100 -0.081 0.000 1.141 182 T CB -0.165 68.678 68.868 -0.042 0.000 0.869 182 T HN 0.099 nan 8.240 nan 0.000 0.437 183 L N 0.063 121.132 121.223 -0.257 0.000 2.012 183 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 183 L C 2.392 179.015 176.870 -0.411 0.000 1.073 183 L CA 1.357 55.941 54.840 -0.428 0.000 0.748 183 L CB -0.566 41.283 42.059 -0.350 0.000 0.891 183 L HN 0.210 nan 8.230 nan 0.000 0.431 184 F N -0.124 119.722 119.950 -0.174 0.000 2.259 184 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 184 F C 2.577 178.359 175.800 -0.031 0.000 1.088 184 F CA 0.505 58.474 58.000 -0.052 0.000 1.358 184 F CB -1.464 37.527 39.000 -0.015 0.000 1.040 184 F HN 0.005 nan 8.300 nan 0.000 0.505 185 A N -0.460 122.428 122.820 0.113 0.000 1.898 185 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 185 A C 2.481 180.102 177.584 0.060 0.000 1.181 185 A CA 1.936 54.017 52.037 0.073 0.000 0.620 185 A CB -1.018 18.003 19.000 0.036 0.000 0.819 185 A HN 0.296 nan 8.150 nan 0.000 0.442 186 S N -0.800 114.898 115.700 -0.003 0.000 2.355 186 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 186 S C 1.642 176.333 174.600 0.152 0.000 1.031 186 S CA 1.309 59.520 58.200 0.020 0.000 0.993 186 S CB -0.574 62.592 63.200 -0.057 0.000 0.859 186 S HN 0.625 nan 8.310 nan 0.000 0.453 187 F N 1.336 121.386 119.950 0.166 0.000 2.216 187 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 187 F C 2.462 178.303 175.800 0.068 0.000 1.085 187 F CA 0.474 58.545 58.000 0.119 0.000 1.326 187 F CB -0.157 38.929 39.000 0.143 0.000 1.027 187 F HN 0.226 nan 8.300 nan 0.000 0.497 188 A N 0.048 123.017 122.820 0.249 0.000 2.208 188 A HA 0.300 4.620 4.320 -0.000 0.000 0.209 188 A C 1.842 179.485 177.584 0.098 0.000 1.161 188 A CA 0.741 52.859 52.037 0.134 0.000 0.782 188 A CB -1.064 17.995 19.000 0.099 0.000 0.816 188 A HN 0.488 nan 8.150 nan 0.000 0.477 189 G N 0.300 109.165 108.800 0.109 0.000 2.305 189 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.287 189 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.287 189 G C -0.102 174.832 174.900 0.056 0.000 1.036 189 G CA 0.526 45.673 45.100 0.078 0.000 0.887 189 G HN 0.708 nan 8.290 nan 0.000 0.505 190 E N -0.809 119.425 120.200 0.056 0.000 2.438 190 E HA 0.286 4.636 4.350 -0.000 0.000 0.261 190 E C 0.473 177.093 176.600 0.033 0.000 1.103 190 E CA 0.200 56.624 56.400 0.041 0.000 0.959 190 E CB 0.367 30.091 29.700 0.041 0.000 0.958 190 E HN 0.357 nan 8.360 nan 0.000 0.447 191 Q N 2.757 122.572 119.800 0.026 0.000 2.368 191 Q HA 0.265 4.604 4.340 -0.000 0.000 0.263 191 Q C -2.381 173.630 176.000 0.018 0.000 1.009 191 Q CA -1.667 54.149 55.803 0.021 0.000 0.818 191 Q CB 0.962 29.711 28.738 0.018 0.000 1.239 191 Q HN 0.220 nan 8.270 nan 0.000 0.464 192 P HA 0.534 nan 4.420 nan 0.000 0.284 192 P C -1.362 175.949 177.300 0.020 0.000 1.258 192 P CA -0.504 62.606 63.100 0.017 0.000 0.824 192 P CB 1.561 33.269 31.700 0.012 0.000 1.038 193 S N -0.560 115.152 115.700 0.021 0.000 2.565 193 S HA 0.377 4.847 4.470 -0.000 0.000 0.269 193 S C -0.703 173.908 174.600 0.019 0.000 1.153 193 S CA -0.888 57.325 58.200 0.021 0.000 0.835 193 S CB 0.719 63.939 63.200 0.032 0.000 1.122 193 S HN 0.189 nan 8.310 nan 0.000 0.462 194 V N 2.562 122.483 119.914 0.013 0.000 2.614 194 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 194 V C -2.178 173.935 176.094 0.032 0.000 1.049 194 V CA -1.422 60.886 62.300 0.013 0.000 1.038 194 V CB 0.426 32.249 31.823 0.001 0.000 0.980 194 V HN 0.773 nan 8.190 nan 0.000 0.481 195 P HA 0.014 nan 4.420 nan 0.000 0.265 195 P C 0.870 178.226 177.300 0.093 0.000 1.193 195 P CA 0.211 63.347 63.100 0.061 0.000 0.765 195 P CB 0.551 32.279 31.700 0.047 0.000 0.823 196 E N 3.421 123.710 120.200 0.149 0.000 2.130 196 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 196 E C 1.542 178.301 176.600 0.265 0.000 0.998 196 E CA 1.503 58.060 56.400 0.263 0.000 0.806 196 E CB -0.299 29.598 29.700 0.328 0.000 0.738 196 E HN 0.512 nan 8.360 nan 0.000 0.459 197 A N 0.198 123.121 122.820 0.171 0.000 2.248 197 A HA -0.043 4.277 4.320 -0.000 0.000 0.210 197 A C 1.718 179.328 177.584 0.044 0.000 1.174 197 A CA 0.578 52.690 52.037 0.124 0.000 0.750 197 A CB 0.001 19.056 19.000 0.091 0.000 0.780 197 A HN 0.070 nan 8.150 nan 0.000 0.478 198 R N -1.939 118.576 120.500 0.025 0.000 2.487 198 R HA 0.159 4.499 4.340 -0.000 0.000 0.272 198 R C 1.543 177.807 176.300 -0.058 0.000 0.928 198 R CA 0.612 56.700 56.100 -0.021 0.000 1.077 198 R CB -0.669 29.627 30.300 -0.006 0.000 1.265 198 R HN 0.342 nan 8.270 nan 0.000 0.537 199 V N 1.285 121.163 119.914 -0.061 0.000 2.453 199 V HA -0.101 4.019 4.120 -0.000 0.000 0.247 199 V C 2.108 178.088 176.094 -0.191 0.000 1.048 199 V CA 1.347 63.594 62.300 -0.087 0.000 1.049 199 V CB -0.201 31.607 31.823 -0.026 0.000 0.672 199 V HN 0.221 nan 8.190 nan 0.000 0.457 200 L N -0.324 120.662 121.223 -0.395 0.000 1.994 200 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 200 L C 2.388 179.134 176.870 -0.207 0.000 1.071 200 L CA 2.509 57.092 54.840 -0.428 0.000 0.745 200 L CB -0.609 41.052 42.059 -0.664 0.000 0.892 200 L HN 0.378 nan 8.230 nan 0.000 0.431 201 D N -0.873 119.438 120.400 -0.149 0.000 2.144 201 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 201 D C 2.050 178.344 176.300 -0.011 0.000 0.984 201 D CA 1.552 55.516 54.000 -0.061 0.000 0.834 201 D CB -0.090 40.680 40.800 -0.050 0.000 0.955 201 D HN 0.318 nan 8.370 nan 0.000 0.465 202 T N 0.886 115.423 114.554 -0.028 0.000 2.674 202 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 202 T C 2.218 176.961 174.700 0.073 0.000 1.039 202 T CA 0.705 62.814 62.100 0.015 0.000 1.150 202 T CB -0.319 68.546 68.868 -0.006 0.000 0.864 202 T HN 0.124 nan 8.240 nan 0.000 0.427 203 L N 0.713 121.951 121.223 0.025 0.000 2.093 203 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 203 L C 2.691 179.615 176.870 0.090 0.000 1.085 203 L CA 0.717 55.602 54.840 0.076 0.000 0.755 203 L CB -0.716 41.325 42.059 -0.030 0.000 0.904 203 L HN 0.134 nan 8.230 nan 0.000 0.435 204 V N -0.503 119.409 119.914 -0.003 0.000 2.295 204 V HA -0.354 3.766 4.120 -0.000 0.000 0.246 204 V C 2.557 178.731 176.094 0.134 0.000 1.049 204 V CA 2.083 64.399 62.300 0.027 0.000 1.024 204 V CB -0.891 30.940 31.823 0.012 0.000 0.648 204 V HN 0.563 nan 8.190 nan 0.000 0.447 205 H N 0.107 119.210 119.070 0.055 0.000 2.319 205 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 205 H C 2.276 177.651 175.328 0.078 0.000 1.092 205 H CA 2.450 58.534 56.048 0.060 0.000 1.302 205 H CB 0.003 29.784 29.762 0.032 0.000 1.373 205 H HN 0.398 nan 8.280 nan 0.000 0.497 206 I N -0.563 120.080 120.570 0.121 0.000 2.252 206 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 206 I C 2.297 178.404 176.117 -0.016 0.000 1.102 206 I CA 0.877 62.200 61.300 0.039 0.000 1.385 206 I CB -0.445 37.625 38.000 0.117 0.000 1.064 206 I HN 0.258 nan 8.210 nan 0.000 0.414 207 W N 0.507 121.689 121.300 -0.196 0.000 2.355 207 W HA -0.145 4.515 4.660 0.000 0.000 0.309 207 W C 2.610 178.917 176.519 -0.352 0.000 1.206 207 W CA 1.009 58.157 57.345 -0.327 0.000 1.284 207 W CB -1.195 28.044 29.460 -0.368 0.000 1.145 207 W HN -0.138 nan 8.180 nan 0.000 0.502 208 V N 0.350 120.289 119.914 0.041 0.000 2.358 208 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 208 V C 2.447 178.580 176.094 0.064 0.000 1.047 208 V CA 2.529 64.905 62.300 0.127 0.000 1.035 208 V CB -1.636 30.291 31.823 0.173 0.000 0.658 208 V HN 0.368 nan 8.190 nan 0.000 0.452 209 T N -0.897 113.579 114.554 -0.129 0.000 2.821 209 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 209 T C 1.980 176.603 174.700 -0.129 0.000 1.046 209 T CA 1.732 63.741 62.100 -0.152 0.000 1.139 209 T CB -0.558 68.121 68.868 -0.316 0.000 0.871 209 T HN 0.606 nan 8.240 nan 0.000 0.454 210 S N 1.217 116.802 115.700 -0.191 0.000 2.414 210 S HA 0.133 4.603 4.470 -0.000 0.000 0.227 210 S C 2.069 176.501 174.600 -0.280 0.000 1.022 210 S CA 0.334 58.398 58.200 -0.227 0.000 0.958 210 S CB -0.729 62.303 63.200 -0.280 0.000 0.797 210 S HN 0.568 nan 8.310 nan 0.000 0.493 211 I N -0.582 119.767 120.570 -0.369 0.000 2.480 211 I HA 0.016 4.186 4.170 -0.000 0.000 0.251 211 I C 1.688 177.470 176.117 -0.559 0.000 1.124 211 I CA 1.053 62.024 61.300 -0.548 0.000 1.444 211 I CB -0.130 37.379 38.000 -0.818 0.000 1.098 211 I HN 0.263 nan 8.210 nan 0.000 0.428 212 Y N 0.530 120.787 120.300 -0.073 0.000 2.458 212 Y HA 0.313 4.863 4.550 -0.000 0.000 0.254 212 Y C 1.668 177.547 175.900 -0.035 0.000 1.120 212 Y CA -0.463 57.623 58.100 -0.024 0.000 1.282 212 Y CB -0.050 38.416 38.460 0.011 0.000 1.109 212 Y HN -0.037 nan 8.280 nan 0.000 0.526 213 G N 0.647 109.470 108.800 0.039 0.000 2.361 213 G HA2 0.075 4.035 3.960 -0.000 0.000 0.260 213 G HA3 0.075 4.035 3.960 -0.000 0.000 0.260 213 G C 0.563 175.459 174.900 -0.006 0.000 1.261 213 G CA -0.120 44.987 45.100 0.012 0.000 0.897 213 G HN 0.203 nan 8.290 nan 0.000 0.499 214 E N 2.082 122.287 120.200 0.009 0.000 2.028 214 E HA -0.030 4.319 4.350 -0.000 0.000 0.190 214 E C 0.906 177.499 176.600 -0.012 0.000 0.984 214 E CA 1.069 57.469 56.400 -0.001 0.000 0.800 214 E CB 0.155 29.860 29.700 0.009 0.000 0.758 214 E HN 0.540 nan 8.360 nan 0.000 0.448 215 N N 0.000 118.695 118.700 -0.009 0.000 1.763 215 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 215 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 215 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667